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Showing structure for CHEM044882: 4-(4,4-dimethyl-3-oxo-pyrazolidin-1-yl)-benzoic acid
15374885 -OEChem-10101916023D 31 32 0 1 0 0 0 0 0999 V2000 -4.1279 1.7209 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 1.1774 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 -1.0664 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -0.0074 -0.0608 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8912 1.1496 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -0.5674 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -1.1569 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 0.9036 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 -0.6915 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -1.1940 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -0.0207 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -1.2234 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 1.1683 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -1.2368 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 1.1549 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -0.0477 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -0.0625 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -1.5844 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -1.9366 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -0.2232 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -1.7421 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 -0.1969 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -0.7503 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 -2.2726 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 -1.0368 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 2.0277 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -2.1688 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 2.1260 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -2.1840 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 2.1022 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 1.1565 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15374885 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.63 2 -0.65 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.5 4 -0.49 5 -0.41 6 0.06 7 0.37 8 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 2 3 17 anion 3 6 9 10 hydrophobe 5 4 5 6 7 8 rings 6 11 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00EA9A2500000001 > <PUBCHEM_MMFF94_ENERGY> 61.8302 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.652 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18335698304732243517 10680689 15 17846499248852488087 11471102 20 18334852836203712166 11806522 49 18336264625833812094 12107183 9 17690280408875691762 12236239 1 18343582945400745527 12507557 5 18040432234993701381 12916754 54 17531253923862308909 13167823 11 18411135827314884290 13214271 11 18410577271513569701 13675066 3 18273213110259177362 13760787 5 17967535658044396724 13862211 1 18409441480244796978 14144814 61 18408322172748328211 15196674 1 18409731755266183552 15788980 27 18131069324877856278 17834072 33 18273494598163104908 18186145 218 17821446850406424875 18522853 276 18412265051257193881 19050596 39 18410296895526448777 200 152 18343294890629115591 20279233 1 16008748004901090979 20300324 65 18202279225773911815 20645477 56 17561086874222466777 20645477 70 18335421249387786498 21267235 1 18409739473138051491 21709351 56 18408318878419001684 221490 88 18117284876370482194 22646028 1 18343298180125742742 23402539 116 18201995521292579733 23402655 69 18341609283242534125 23557571 272 17346600776962414713 23559900 14 18338226197833587577 26918003 58 18260268577340827371 34797466 226 17059782238339713948 3545911 37 18410576146063547401 42 15 18408325479820320552 4214541 1 18410294696497905409 4990 188 18060145323513142334 5104073 3 18410012122062250440 542803 24 18343867714343091608 77779 3 18410858750299970394 9709674 26 18412552002275483127 9981440 41 17254556522464274064 > <PUBCHEM_SHAPE_MULTIPOLES> 322.28 10.63 1.54 0.81 4.41 0.2 -0.2 -0.48 0.16 -0.36 0.14 -0.87 -0.12 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 687.451 > <PUBCHEM_SHAPE_VOLUME> 181.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044882: 4-(4,4-dimethyl-3-oxo-pyrazolidin-1-yl)-benzoic acid
